An extensible interface for QM/MM molecular dynamics simulations with AMBER
✍ Scribed by Götz, Andreas W.; Clark, Matthew A.; Walker, Ross C.
- Book ID
- 121712453
- Publisher
- John Wiley and Sons
- Year
- 2013
- Tongue
- English
- Weight
- 650 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract For applying to a number of theoretical methodologies based on an __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics method connecting AMBER9 with GAUSSIAN03, we have developed an AMBER–GAUSSIAN interface (AG‐IF), which can be one of the simplest architectu
## Abstract A combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to investigate solvation structure and dynamics of NH in water. The most interesting region, the sphere includes an ammonium ion and its first hydration shell, was t
A hybrid real space quantum mechanical/molecular mechanical (RS-QM/MM) method has been applied to an ionic S(N)2 reaction (OH- + CH3Cl --> CH3OH + Cl-) in water solution to investigate dynamic solvation effects of the supercritical water (SCW) on the reaction. It has been demonstrated that the appro